NPs Basic Information
|
Name |
Fumigatoside F
|
| Molecular Formula | C22H20N4O5 | |
| IUPAC Name* |
(2R)-3-[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]-2-(4-oxoquinazolin-3-yl)propanoic acid
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| SMILES |
C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H](C(=O)O)N4C=NC5=CC=CC=C5C4=O)O
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| InChI |
InChI=1S/C22H20N4O5/c1-12-18(27)26-16-9-5-3-7-14(16)22(31,21(26)24-12)10-17(20(29)30)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24,31H,10H2,1H3,(H,29,30)/t12-,17+,21-,22-/m0/s1
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| InChIKey |
WCYXOSYIQMJQDP-TYTLQBBQSA-N
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| Synonyms |
Fumigatoside F
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|
| CAS | NA | |
| PubChem CID | 146684189 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 420.4 | ALogp: | -1.7 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 31 | QED Weighted: | 0.583 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.911 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 49.75% |
| Volume Distribution (VD): | 0.378 | Fu: | 60.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.507 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.765 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 1.419 | Half-life (T1/2): | 0.404 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.945 |
| Drug-inuced Liver Injury (DILI): | 0.991 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.563 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.761 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003203 |  |
0.602 | D0E3OF |  |
0.333 | ||
| ENC000977 |  |
0.602 | D0QV5T |  |
0.313 | ||
| ENC002409 |  |
0.583 | D0U3EC |  |
0.306 | ||
| ENC002127 |  |
0.579 | D0QL3P |  |
0.306 | ||
| ENC002357 |  |
0.522 | D0B1FE |  |
0.301 | ||
| ENC003647 |  |
0.500 | D0J5YC |  |
0.298 | ||
| ENC002868 |  |
0.471 | D07VHR |  |
0.297 | ||
| ENC001948 |  |
0.440 | D08FTG |  |
0.295 | ||
| ENC003764 |  |
0.400 | D04QZD |  |
0.294 | ||
| ENC003666 |  |
0.396 | D04MSM |  |
0.287 | ||